2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one

C11H11ClFN3O2 — CID 84593622

IUPAC2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCOc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C11H11ClFN3O2/c1-15-7-14-16(11(15)17)4-5-18-10-3-2-8(13)6-9(10)12/h2-3,6-7H,4-5H2,1H3
InChIKeyZASZNGHJXMWUGM-UHFFFAOYSA-N
MW271.68 g/mol
LogP1.45
Rot. Bonds4

About 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 84593622) has the molecular formula C11H11ClFN3O2 and a molecular weight of 271.68 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID84593622
Molecular FormulaC11H11ClFN3O2
Molecular Weight271.68 g/mol
Exact Mass271.05
IUPAC Name2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCOc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C11H11ClFN3O2/c1-15-7-14-16(11(15)17)4-5-18-10-3-2-8(13)6-9(10)12/h2-3,6-7H,4-5H2,1H3
InChIKeyZASZNGHJXMWUGM-UHFFFAOYSA-N
XLogP1.45
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 84593622) is 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CCOc2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ZASZNGHJXMWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2/c1-15-7-14-16(11(15)17)4-5-18-10-3-2-8(13)6-9(10)12/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 271.68 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 84593622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).